2-amino-2-(3-methoxyphenyl)ethan-1-ol

• ChemBase ID: 279072
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: c1(cc(OC)ccc1)C(N)CO
• Canonical SMILES: OCC(c1cccc(c1)OC)N
• InChI: InChI=1S/C9H13NO2/c1-12-8-4-2-3-7(5-8)9(10)6-11/h2-5,9,11H,6,10H2,1H3
• InChIKey: HAHLSZOSVFWLMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3-methoxyphenyl)ethan-1-ol
• IUPAC Traditional name: 2-amino-2-(3-methoxyphenyl)ethanol
• Synonyms: 2-amino-2-(3-methoxyphenyl)ethan-1-ol; 2-Amino-2-(3-methoxy-phenyl)-ethanol

Database IDs

• CAS Number: 325153-00-2
• MDL Number: MFCD11213674
• PubChem SID: 164334982
• PubChem CID: 22216742

CALCULATED PROPERTIES

• Acid pKa: 15.015506
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.612058
• LogD (pH = 7.4): -1.3521925
• Log P: 0.31100804
• Molar Refractivity: 46.9571 cm^3
• Polarizability: 18.667812 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.112

Product Information

• Purity: 95%; 96%